4-[[2-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid

C26H34F3N3O3 — CID 11562293

IUPAC4-[[2-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCN(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C26H34F3N3O3/c1-24(2,32-9-7-31(8-10-32)20-6-4-3-5-19(20)26(27,28)29)22(33)30-21-17-11-16-12-18(21)15-25(13-16,14-17)23(34)35/h3-6,16-18,21H,7-15H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyVHJXFDUFLSXRCC-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.00
Rot. Bonds5

About 4-[[2-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid

4-[[2-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid (PubChem CID 11562293) has the molecular formula C26H34F3N3O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 4-[[2-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid
PubChem CID11562293
Molecular FormulaC26H34F3N3O3
Molecular Weight493.57 g/mol
Exact Mass493.26
IUPAC Name4-[[2-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCN(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C26H34F3N3O3/c1-24(2,32-9-7-31(8-10-32)20-6-4-3-5-19(20)26(27,28)29)22(33)30-21-17-11-16-12-18(21)15-25(13-16,14-17)23(34)35/h3-6,16-18,21H,7-15H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyVHJXFDUFLSXRCC-UHFFFAOYSA-N
XLogP4.00
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[2-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid (CID 11562293) is 4-[[2-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[2-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid is CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCN(c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 4-[[2-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid?
The InChIKey is VHJXFDUFLSXRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O3/c1-24(2,32-9-7-31(8-10-32)20-6-4-3-5-19(20)26(27,28)29)22(33)30-21-17-11-16-12-18(21)15-25(13-16,14-17)23(34)35/h3-6,16-18,21H,7-15H2,1-2H3,(H,30,33)(H,34,35).
What are the key properties of 4-[[2-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid?
4-[[2-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid has a molecular weight of 493.57 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 11562293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).